2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(Z)-(4-phenylphenyl)methylideneamino]acetamide
Formula:C31H26N4O2S2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(Z)-(4-phenylphenyl)methylideneamino]acetamide is not a drug-like molecule.
| MolName | 2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(Z)-(4-phenylphenyl)methylideneamino]acetamide |
| MolecularFormula | C31H26N4O2S2 |
| Smiles | O=C(CSC(N1c2ccccc2)=Nc(sc2c3CCCC2)c3C1=O)N/N=C\c(cc1)ccc1-c1ccccc1 |
| InChI | InChI=1S/C31H26N4O2S2/c36-27(34-32-19-21-15-17-23(18-16-21)22-9-3-1-4-10-22)20-38-31-33-29-28(25-13-7-8-14-26(25)39-29)30(37)35(31)24-11-5-2-6-12-24/h1-6,9-12,15-19H,7-8,13-14,20H2,(H,34,36) |
| InChIK | PKSMDXJGBITKKJ-UHFFFAOYSA-N |
| TotalMolweight | 550.705 |
| Molweight | 550.705 |
| MonoisotopicMass | 550.149716 |
| CLogP | 7.0827 |
| CLogS | -9.463 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 412.76 |
| Relative PSA | 0.24702 |
| PolarSurfaceArea | 127.67 |
| Druglikeness | 2.463 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.53846 |
| Fragments | 1 |
| Non HAtoms | 39 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 7 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 6 |
| Symmetricatoms | 6 |
| Amides | 1 |
| StereoCon |
Click to Load Molecule:
1 - 2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(Z)-(4-phenylphenyl)methylideneamino]acetamide | 2 - 2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(Z)-(4-phenylphenyl)methylideneamino]acetamide
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